About 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid
2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid (PubChem CID 58859823) has the molecular formula C30H30ClFN2O5
and a molecular weight of 553.03 g/mol. Its IUPAC name is 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid |
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| PubChem CID | 58859823 |
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| Molecular Formula | C30H30ClFN2O5 |
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| Molecular Weight | 553.03 g/mol |
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| Exact Mass | 552.18 |
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| IUPAC Name | 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid |
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| SMILES | CCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(F)cc2)c2ccc(OC(C)(C)C(=O)O)cc21 |
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| InChI | InChI=1S/C30H30ClFN2O5/c1-5-27(35)34(22-12-8-20(31)9-13-22)26-16-18(2)33(28(36)19-6-10-21(32)11-7-19)25-15-14-23(17-24(25)26)39-30(3,4)29(37)38/h6-15,17-18,26H,5,16H2,1-4H3,(H,37,38) |
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| InChIKey | VIPQJFADPNNSLN-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 87.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.03 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid (CID 58859823) is 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid is CCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(F)cc2)c2ccc(OC(C)(C)C(=O)O)cc21.
What is the InChIKey of 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid?
The InChIKey is VIPQJFADPNNSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O5/c1-5-27(35)34(22-12-8-20(31)9-13-22)26-16-18(2)33(28(36)19-6-10-21(32)11-7-19)25-15-14-23(17-24(25)26)39-30(3,4)29(37)38/h6-15,17-18,26H,5,16H2,1-4H3,(H,37,38).
What are the key properties of 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid?
2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid has a molecular weight of 553.03 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-N-propanoylanilino)-1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 58859823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).